NCID-ZINC05700562

MMsINC code: MMs02486751

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₉
• SMILES: O1C(C)C(N(C)C)C(OC(=O)C)C(OC(=O)C)C1OC1CCC(OC1C)N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C24H36N4O9/c1-12-17(8-9-19(33-12)28-11-10-18(25-14(3)29)26-24(28)32)37-23-22(36-16(5)31)21(35-15(4)30)20(27(6)7)13(2)34-23/h10-13,17,19-23H,8-9H2,1-7H3,(H,25,26,29,32)/t12-,13+,17+,19-,20-,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=161.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.571 g/mol
• logS: -3.07047
• SlogP: 0.9189
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824874
• Sterimol/B1: 2.47575
• Sterimol/B2: 4.58046
• Sterimol/B3: 5.6446
• Sterimol/B4: 7.2771
• Sterimol/L: 21.7978

Surface and Volume Properties

• Accessible surface: 808.065
• Positive charged surface: 553.268
• Negative charged surface: 254.796
• Volume: 479.125
• Hydrophobic surface: 600.394
• Hydrophilic surface: 207.671

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0